2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine

C26H33N7O4S — CID 59284577

IUPAC2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C26H33N7O4S/c1-36-23-17-20(32-11-9-19(10-12-32)33-13-15-37-16-14-33)7-8-21(23)29-25-27-18-28-26(31-25)30-22-5-3-4-6-24(22)38(2,34)35/h3-8,17-19H,9-16H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyBNHONFNTIRAZRF-UHFFFAOYSA-N
MW539.66 g/mol
LogP3.07
Rot. Bonds8

About 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine

2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 59284577) has the molecular formula C26H33N7O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID59284577
Molecular FormulaC26H33N7O4S
Molecular Weight539.66 g/mol
Exact Mass539.23
IUPAC Name2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C26H33N7O4S/c1-36-23-17-20(32-11-9-19(10-12-32)33-13-15-37-16-14-33)7-8-21(23)29-25-27-18-28-26(31-25)30-22-5-3-4-6-24(22)38(2,34)35/h3-8,17-19H,9-16H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyBNHONFNTIRAZRF-UHFFFAOYSA-N
XLogP3.07
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284489
4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine
CID 143743788
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-methyl-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284589
methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 59284556
[2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium
CID 143743746
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
CID 90737100
2-[[5-chloro-2-[4-(4-morpholin-4-ylpiperidin-1-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 11541879
2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70797496
2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide
CID 59284651
1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
CID 25226480
4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one
CID 59284650

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine (CID 59284577) is 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine is COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(C)(=O)=O)n1.
What is the InChIKey of 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is BNHONFNTIRAZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4S/c1-36-23-17-20(32-11-9-19(10-12-32)33-13-15-37-16-14-33)7-8-21(23)29-25-27-18-28-26(31-25)30-22-5-3-4-6-24(22)38(2,34)35/h3-8,17-19H,9-16H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine?
2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 539.66 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 59284577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).